MMsINC Database Search


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MMsINC code: MMs03423279

Type: Neutral
Formula: C₁₉H₃₀N₄O₂+2

SMILES:

O1CC[NH+](CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)CCCC)cc2)C

InChI:

InChI=1/C19H28N4O2/c1-3-4-5-19(24)20-15-6-7-17-16(14-15)21-18(22(17)2)8-9-23-10-12-25-13-11-23/h6-7,14H,3-5,8-13H2,1-2H3,(H,20,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4411 kcal/mol

Physical Properties
Molecular Weight: 346.475 g/mol	logS: -3.14769	SlogP: 0.93787	Reactive groups: 0

Topological Properties
Globularity: 0.0228048	Sterimol/B1: 2.53044	Sterimol/B2: 3.13008	Sterimol/B3: 3.42965
Sterimol/B4: 7.73574	Sterimol/L: 21.6793

Surface and Volume Properties
Accessible surface: 670.603	Positive charged surface: 549.338	Negative charged surface: 121.265	Volume: 359.25
Hydrophobic surface: 504.641	Hydrophilic surface: 165.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.